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CHEMDIV-ZINC04034380

 MMsINC code: MMs00923175
Type: Neutral
Formula: C16H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)NCC(=O)Nc1cc(OCC)ccc1OCC
InChI:   InChI=1/C16H20N2O5S2/c1-3-22-12-7-8-14(23-4-2)13(10-12)18-15(19)11-17-25(20,21)16-6-5-9-24-16/h5-10,17H,3-4,11H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=73.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.477 g/mol  logS: -3.93948  SlogP: 2.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572215  Sterimol/B1: 1.969  Sterimol/B2: 3.70349  Sterimol/B3: 4.59634
  Sterimol/B4: 11.6556  Sterimol/L: 16.6443 
 
 Surface and Volume Properties
  Accessible surface: 656.338  Positive charged surface: 386.692  Negative charged surface: 269.645  Volume: 335.375
  Hydrophobic surface: 471.64  Hydrophilic surface: 184.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.